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199917-42-5 molecular structure
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(2S)-1-methylpyrrolidine-2-carboxylic acid hydrate

ChemBase ID: 69759
Molecular Formular: C6H13NO3
Molecular Mass: 147.17232
Monoisotopic Mass: 147.08954328
SMILES and InChIs

SMILES:
C(=O)([C@H]1N(CCC1)C)O.O
Canonical SMILES:
CN1CCC[C@H]1C(=O)O.O
InChI:
InChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2/t5-;/m0./s1
InChIKey:
IXBKFJZWNAVSHW-JEDNCBNOSA-N

Cite this record

CBID:69759 http://www.chembase.cn/molecule-69759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-methylpyrrolidine-2-carboxylic acid hydrate
IUPAC Traditional name
(2S)-1-methylpyrrolidine-2-carboxylic acid hydrate
Synonyms
N-Methyl-L-proline monohydrate
N-Methyl-L-proline monohydrate
N-甲基-L-脯氨酸 一水合物
CAS Number
199917-42-5
MDL Number
MFCD00149962
PubChem SID
162035484
24858540
PubChem CID
16211958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7570719  H Acceptors
H Donor LogD (pH = 5.5) -2.444707 
LogD (pH = 7.4) -2.445056  Log P -2.4446738 
Molar Refractivity 33.359 cm3 Polarizability 13.120767 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116 °C(lit.) expand Show data source
Optical Rotation
[α]18/D -83.1°, c = 1 in H2O expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 306843 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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